2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine

C25H25BrN2 — CID 67853797

IUPAC2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine
SMILESC=CCC1CCC(c2ccc(-c3cnc(-c4ccc(Br)cc4)nc3)cc2)CC1
InChIInChI=1S/C25H25BrN2/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)23-16-27-25(28-17-23)22-12-14-24(26)15-13-22/h2,8-19H,1,3-7H2
InChIKeyYMBAZWYHGVLWNE-UHFFFAOYSA-N
MW433.39 g/mol
LogP7.42
Rot. Bonds5

About 2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine

2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine (PubChem CID 67853797) has the molecular formula C25H25BrN2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine
PubChem CID67853797
Molecular FormulaC25H25BrN2
Molecular Weight433.39 g/mol
Exact Mass432.12
IUPAC Name2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine
SMILESC=CCC1CCC(c2ccc(-c3cnc(-c4ccc(Br)cc4)nc3)cc2)CC1
InChIInChI=1S/C25H25BrN2/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)23-16-27-25(28-17-23)22-12-14-24(26)15-13-22/h2,8-19H,1,3-7H2
InChIKeyYMBAZWYHGVLWNE-UHFFFAOYSA-N
XLogP7.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine?
The IUPAC name of 2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine (CID 67853797) is 2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine?
The canonical SMILES for 2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine is C=CCC1CCC(c2ccc(-c3cnc(-c4ccc(Br)cc4)nc3)cc2)CC1.
What is the InChIKey of 2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine?
The InChIKey is YMBAZWYHGVLWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)23-16-27-25(28-17-23)22-12-14-24(26)15-13-22/h2,8-19H,1,3-7H2.
What are the key properties of 2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine?
2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine has a molecular weight of 433.39 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[4-(4-prop-2-enylcyclohexyl)phenyl]pyrimidine is sourced from PubChem (CID 67853797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).